N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine

C17H19BrClNS — CID 114864301

IUPACN-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Cl)cc1Sc1ccccc1Br
InChIInChI=1S/C17H19BrClNS/c1-12(2)10-20-11-13-7-8-14(19)9-17(13)21-16-6-4-3-5-15(16)18/h3-9,12,20H,10-11H2,1-2H3
InChIKeyBSJZQJPXBQUXSD-UHFFFAOYSA-N
MW384.77 g/mol
LogP6.00
Rot. Bonds6

About N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine

N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine (PubChem CID 114864301) has the molecular formula C17H19BrClNS and a molecular weight of 384.77 g/mol. Its IUPAC name is N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine
PubChem CID114864301
Molecular FormulaC17H19BrClNS
Molecular Weight384.77 g/mol
Exact Mass383.01
IUPAC NameN-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Cl)cc1Sc1ccccc1Br
InChIInChI=1S/C17H19BrClNS/c1-12(2)10-20-11-13-7-8-14(19)9-17(13)21-16-6-4-3-5-15(16)18/h3-9,12,20H,10-11H2,1-2H3
InChIKeyBSJZQJPXBQUXSD-UHFFFAOYSA-N
XLogP6.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.77
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114863938
N-[[2-(2-bromophenyl)sulfanyl-5-chlorophenyl]methyl]ethanamine
CID 114864304
N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 114864894
1-bromo-2-(2-bromophenyl)sulfanyl-4-chlorobenzene
CID 177169783
N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864012
N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63809583
N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864690
N-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 114864151
N-[[4-(2-bromophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63808350
3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 114865025
N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864701
2-(2-bromophenyl)sulfanyl-4-chloroaniline
CID 115469523

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine (CID 114864301) is N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(Cl)cc1Sc1ccccc1Br.
What is the InChIKey of N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is BSJZQJPXBQUXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNS/c1-12(2)10-20-11-13-7-8-14(19)9-17(13)21-16-6-4-3-5-15(16)18/h3-9,12,20H,10-11H2,1-2H3.
What are the key properties of N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine?
N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 384.77 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114864301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).